3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

C103H106N30O15S5 — CID 158921559

IUPAC3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/3C21H22N6O3S.2C20H20N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30;1-13(2)27-17-7-5-4-6-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-8-10-15(11-9-14)31(22,29)30;1-4-27-17-8-6-5-7-16(17)20(28)26(2)18-13-22-21(24-19(18)27)23-14-9-11-15(12-10-14)25-31(3,29)30;1-3-26-16-10-5-4-9-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-7-6-8-14(11-13)30(21,28)29;1-3-26-16-7-5-4-6-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-8-10-14(11-9-13)30(21,28)29/h2*4-13H,1-3H3,(H2,22,29,30)(H,23,24,25);5-13,25H,4H2,1-3H3,(H,22,23,24);2*4-12H,3H2,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyJHXAQHLFBFRTDZ-UHFFFAOYSA-N
MW2164.51 g/mol
LogP14.58
Rot. Bonds21

About 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (PubChem CID 158921559) has the molecular formula C103H106N30O15S5 and a molecular weight of 2164.51 g/mol. Its IUPAC name is 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
PubChem CID158921559
Molecular FormulaC103H106N30O15S5
Molecular Weight2164.51 g/mol
Exact Mass2162.71
IUPAC Name3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/3C21H22N6O3S.2C20H20N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30;1-13(2)27-17-7-5-4-6-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-8-10-15(11-9-14)31(22,29)30;1-4-27-17-8-6-5-7-16(17)20(28)26(2)18-13-22-21(24-19(18)27)23-14-9-11-15(12-10-14)25-31(3,29)30;1-3-26-16-10-5-4-9-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-7-6-8-14(11-13)30(21,28)29;1-3-26-16-7-5-4-6-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-8-10-14(11-9-13)30(21,28)29/h2*4-13H,1-3H3,(H2,22,29,30)(H,23,24,25);5-13,25H,4H2,1-3H3,(H,22,23,24);2*4-12H,3H2,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyJHXAQHLFBFRTDZ-UHFFFAOYSA-N
XLogP14.58
TPSA593.61 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.51
LogP ≤ 514.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
9-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(9-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2,9-dimethyl-13-(4-methylsulfanylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
CID 157211716
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 159029635
4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477908
4-[[(7S)-7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477915
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
4-[[7-(2-chlorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477932
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845

Frequently Asked Questions

What is the IUPAC name of 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (CID 158921559) is 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.
What is the InChIKey of 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is JHXAQHLFBFRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H22N6O3S.2C20H20N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30;1-13(2)27-17-7-5-4-6-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-8-10-15(11-9-14)31(22,29)30;1-4-27-17-8-6-5-7-16(17)20(28)26(2)18-13-22-21(24-19(18)27)23-14-9-11-15(12-10-14)25-31(3,29)30;1-3-26-16-10-5-4-9-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-7-6-8-14(11-13)30(21,28)29;1-3-26-16-7-5-4-6-15(16)19(27)25(2)17-12-22-20(24-18(17)26)23-13-8-10-14(11-9-13)30(21,28)29/h2*4-13H,1-3H3,(H2,22,29,30)(H,23,24,25);5-13,25H,4H2,1-3H3,(H,22,23,24);2*4-12H,3H2,1-2H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 2164.51 g/mol, XLogP of 14.58, 21 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 158921559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).